3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = CC(Cl)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 44204
Use id=% instead of esmiles to print other entries.
mformula = C3Cl1H6
iupac = 2-chloropropane doublet radical
PubChem = 6361
PubChem LCSS = 6361
cas = 75-29-6
synonyms = 2-CHLOROPROPANE; Isopropyl chloride; 75-29-6; Propane, 2-chloro-; 2-Propyl chloride; sec-Propyl chloride; Chlorodimethylmethane; Narcosop; Isoprid; Isopropylchloride; CCRIS 874; HSDB 5204; 2-CHLORO-PROPANE; EINECS 200-858-8; UN2356; BRN 1730782; AI3-18025; ULYZAYCEDJDHCC-UHFFFAOYSA-N; UNII-VU39J8AJ2N; 2-propylchloride; iso-C3H7Cl; ACMC-209oxu; 2-Chloropropane, 99%; AC1L1MCU; AC1Q1PI4; AC1Q3GH6; 2-Chloropropane, >=99%; VU39J8AJ2N; 4-01-00-00191 (Beilstein Handbook Reference); KSC377I8B; [2-2H2]-propionyl chloride; DTXSID6047739; CTK2H7480; MolPort-003-925-224; LTBB002439; ZINC2041292; 2-Chloropropane, analytical standard; ANW-36592; MFCD00000867; STL480907; AKOS009156966; MCULE-3190141598; RP18375; RTR-024235; TRA0077488; UN 2356; AK-65174; AN-23846; KB-23275; OR034987; DB-021181; LS-119656; TR-024235; FT-0612007; ST24040491; 2-Chloropropane [UN2356] [Flammable liquid]; InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H; 2-Chloropropane [UN2356] [Flammable liquid]; I14-0205; J-504537; Q-200264; F0001-1898; 37610-04-1
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 44204
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-alpha.cube-631266-2017-9-15-13:37:1 (download)
homo-alpha.cube-631266-2017-9-15-13:37:1 (download)
lumo-beta.cube-631266-2017-9-15-13:37:1 (download)
homo-beta.cube-631266-2017-9-15-13:37:1 (download)
mo_orbital_nwchemarrows-we23441.out-391091-2019-10-22-16:37:5 (download)
image_resset: api/image_reset/44204
Calculation performed by Eric Bylaska - we16124.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 14405.700000 seconds (0 days 4 hours 0 minutes 5 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44204
iupac = 2-chloropropane doublet radical
mformula = C3Cl1H6
inchi = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
inchikey = KKZUMAMOMRDVKA-VKHMYHEASA-N
esmiles = CC(Cl)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -578.048469 Hartrees
enthalpy correct.= 0.088057 Hartrees
entropy = 71.164 cal/mol-K
solvation energy = -2.039 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.021 kcal/mol
Honig cavity dispersion = 5.806 kcal/mol
ASA solvent accesible surface area = 232.258 Angstrom2
ASA solvent accesible volume = 217.413 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 10
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.51388
2 Stretch C1 H7 1.08788
3 Stretch C1 H8 1.08973
4 Stretch C1 H9 1.09127
5 Stretch C2 Cl3 1.86366
6 Stretch C2 C4 1.46473
7 Stretch C2 H10 1.08642
8 Stretch C4 H5 1.08001
9 Stretch C4 H6 1.07844
10 Bend C2 C1 H7 110.98029
11 Bend C2 C1 H8 110.15095
12 Bend C2 C1 H9 109.27552
13 Bend H7 C1 H8 108.70868
14 Bend H7 C1 H9 108.96633
15 Bend H8 C1 H9 108.71652
16 Bend C1 C2 Cl3 107.89512
17 Bend C1 C2 C4 114.39786
18 Bend C1 C2 H10 111.72265
19 Bend Cl3 C2 C4 107.86686
20 Bend Cl3 C2 H10 102.35060
21 Bend C4 C2 H10 111.74622
22 Bend C2 C4 H5 119.42124
23 Bend C2 C4 H6 120.40846
24 Bend H5 C4 H6 118.78975
25 Dihedral C1 C2 C4 H5 -32.54513
26 Dihedral C1 C2 C4 H6 161.02623
27 Dihedral Cl3 C2 C1 H7 56.53090
28 Dihedral Cl3 C2 C1 H8 -63.90987
29 Dihedral Cl3 C2 C1 H9 176.72074
30 Dihedral Cl3 C2 C4 H5 87.50213
31 Dihedral Cl3 C2 C4 H6 -78.92651
32 Dihedral C4 C2 C1 H7 176.56240
33 Dihedral C4 C2 C1 H8 56.12163
34 Dihedral C4 C2 C1 H9 -63.24776
35 Dihedral H5 C4 C2 H10 -160.74949
36 Dihedral H6 C4 C2 H10 32.82187
37 Dihedral H7 C1 C2 H10 -55.22131
38 Dihedral H8 C1 C2 H10 -175.66207
39 Dihedral H9 C1 C2 H10 64.96853
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44204
iupac = 2-chloropropane doublet radical
mformula = C3Cl1H6
InChI = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
smiles = CC(Cl)[CH2]
esmiles = CC(Cl)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 67.27 eV ---- ---- 67.48 eV
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---------- ----------
---- ---- --- -- ---
--- -- --- ---- ----
- - - - -- - - - - --
--- -- --- --- -- ---
--- -- --- --- -- ---
---- ---- ---- ----
-- -- -- - -- -- -- -
---- ---- ---- ----
--- -- --- --- -- ---
--- -- --- ---- ----
---------- ---- ----
---- ---- ---- ----
---- ---- ---- ----
--- -- --- --- -- ---
- - - - -- 6 - - - -
7 - - - - 6 - - - -
- - - - -- 6 - - - -
6 - - - - - - - - --
---------- ----------
--- -- --- --- -- ---
-- -- -- - -- -- -- -
11 - - - - 10 - - - -
6 - - - - 7 - - - -
6 - - - -LUMO= 0.01 eV 6 - - - -
----------LUMO= -1.59 eV
HOMO= -7.84 eV++++++++++
++++++++++ HOMO= -10.09 eV++++++++++
++++ ++++ +++ ++ +++
+++ ++ +++ ++++ ++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-26.46 eV++++++++++ -26.23 eV++++++++++
spin eig occ ---------------------------- alpha -26.46 1.00 alpha -23.52 1.00 alpha -21.58 1.00 alpha -18.30 1.00 alpha -15.30 1.00 alpha -14.27 1.00 alpha -13.85 1.00 alpha -12.44 1.00 alpha -12.09 1.00 alpha -11.86 1.00 alpha -10.35 1.00 alpha -10.16 1.00 alpha -7.84 1.00 alpha 0.01 0.00 alpha 0.47 0.00 alpha 0.51 0.00 alpha 0.89 0.00 alpha 1.02 0.00 alpha 1.21 0.00 alpha 1.38 0.00 alpha 1.88 0.00 alpha 2.31 0.00 alpha 2.44 0.00 alpha 2.83 0.00 alpha 3.06 0.00 alpha 3.37 0.00 alpha 3.42 0.00 alpha 3.51 0.00 alpha 3.55 0.00 alpha 3.79 0.00 alpha 4.09 0.00 alpha 4.19 0.00 alpha 4.35 0.00 alpha 4.66 0.00 alpha 5.03 0.00 alpha 5.09 0.00 alpha 6.02 0.00 alpha 6.39 0.00 alpha 6.48 0.00 alpha 6.86 0.00 alpha 7.79 0.00 alpha 8.20 0.00 alpha 8.36 0.00 alpha 9.27 0.00 alpha 11.27 0.00 alpha 11.27 0.00 alpha 11.83 0.00 alpha 12.21 0.00 alpha 12.29 0.00 alpha 12.83 0.00 alpha 13.09 0.00 alpha 13.30 0.00 alpha 13.59 0.00 alpha 14.03 0.00 alpha 14.21 0.00 alpha 14.87 0.00 alpha 15.09 0.00 alpha 15.47 0.00 alpha 15.71 0.00 alpha 15.94 0.00 alpha 16.24 0.00 alpha 16.64 0.00 alpha 16.82 0.00 alpha 16.85 0.00 alpha 17.33 0.00 alpha 18.00 0.00 alpha 18.26 0.00 alpha 18.95 0.00 alpha 19.94 0.00 alpha 20.28 0.00 alpha 21.58 0.00 alpha 22.20 0.00 alpha 23.10 0.00 alpha 23.54 0.00 alpha 24.89 0.00 alpha 26.29 0.00 alpha 26.51 0.00 alpha 27.59 0.00 alpha 28.44 0.00 alpha 28.87 0.00 alpha 29.73 0.00 alpha 30.27 0.00 alpha 31.62 0.00 alpha 32.40 0.00 alpha 32.72 0.00 alpha 33.14 0.00 alpha 33.78 0.00 alpha 34.62 0.00 alpha 35.05 0.00 alpha 35.95 0.00 alpha 36.53 0.00 alpha 36.59 0.00 alpha 37.82 0.00 alpha 38.24 0.00 alpha 39.11 0.00 alpha 39.69 0.00 alpha 40.47 0.00 alpha 40.61 0.00 alpha 40.95 0.00 alpha 41.25 0.00 alpha 41.73 0.00 alpha 43.00 0.00 alpha 43.50 0.00 alpha 44.18 0.00 alpha 44.55 0.00 alpha 47.08 0.00 alpha 47.99 0.00 alpha 49.48 0.00 alpha 63.60 0.00 alpha 64.06 0.00 alpha 66.37 0.00 alpha 66.91 0.00 alpha 67.27 0.00 beta -26.23 1.00 beta -23.21 1.00 beta -21.00 1.00 beta -17.98 1.00 beta -15.08 1.00 beta -14.07 1.00 beta -13.58 1.00 beta -12.19 1.00 beta -12.02 1.00 beta -11.62 1.00 beta -10.20 1.00 beta -10.09 1.00 beta -1.59 0.00 beta 0.05 0.00 beta 0.55 0.00 beta 0.59 0.00 beta 0.92 0.00 beta 1.20 0.00 beta 1.30 0.00 beta 1.45 0.00 beta 1.87 0.00 beta 2.23 0.00 beta 2.45 0.00 beta 2.90 0.00 beta 3.04 0.00 beta 3.10 0.00 beta 3.38 0.00 beta 3.49 0.00 beta 3.71 0.00 beta 3.82 0.00 beta 4.08 0.00 beta 4.14 0.00 beta 4.31 0.00 beta 4.57 0.00 beta 4.99 0.00 beta 5.17 0.00 beta 6.06 0.00 beta 6.45 0.00 beta 6.54 0.00 beta 6.89 0.00 beta 7.95 0.00 beta 8.25 0.00 beta 8.55 0.00 beta 9.20 0.00 beta 11.26 0.00 beta 11.37 0.00 beta 11.90 0.00 beta 12.34 0.00 beta 12.46 0.00 beta 12.90 0.00 beta 13.20 0.00 beta 13.33 0.00 beta 13.65 0.00 beta 14.17 0.00 beta 14.39 0.00 beta 14.85 0.00 beta 15.08 0.00 beta 15.59 0.00 beta 15.76 0.00 beta 16.17 0.00 beta 16.41 0.00 beta 16.81 0.00 beta 16.84 0.00 beta 16.93 0.00 beta 17.46 0.00 beta 18.06 0.00 beta 18.50 0.00 beta 18.93 0.00 beta 19.89 0.00 beta 20.29 0.00 beta 21.60 0.00 beta 22.06 0.00 beta 23.27 0.00 beta 23.61 0.00 beta 24.94 0.00 beta 26.19 0.00 beta 26.44 0.00 beta 27.62 0.00 beta 28.49 0.00 beta 28.83 0.00 beta 29.70 0.00 beta 30.27 0.00 beta 31.63 0.00 beta 32.41 0.00 beta 32.74 0.00 beta 33.20 0.00 beta 33.78 0.00 beta 34.57 0.00 beta 35.12 0.00 beta 36.03 0.00 beta 36.61 0.00 beta 36.70 0.00 beta 37.90 0.00 beta 38.25 0.00 beta 39.15 0.00 beta 39.80 0.00 beta 40.45 0.00 beta 40.87 0.00 beta 40.97 0.00 beta 41.34 0.00 beta 41.96 0.00 beta 43.18 0.00 beta 43.64 0.00 beta 44.24 0.00 beta 44.57 0.00 beta 47.24 0.00 beta 48.04 0.00 beta 49.60 0.00 beta 63.71 0.00 beta 64.12 0.00 beta 66.47 0.00 beta 67.01 0.00 beta 67.48 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 5 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.00 5.00 24.00 50.00 24.00 5.00 24.00 100.00 24.00 5.00 24.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 51.487 kcal/mol ( 0.082050) vibrational contribution to enthalpy correction = 52.887 kcal/mol ( 0.084281) vibrational contribution to Entropy = 6.935 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.084282 kcal/mol ( 52.888 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084288 kcal/mol ( 52.891 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 6.941 cal/mol-k)
- model vibrational DOS Entropy = 0.000011 ( 6.946 cal/mol-k)
- original gas Energy = -578.048469 (-362730.888 kcal/mol)
- original gas Enthalpy = -577.960412 (-362675.631 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.960411 (-362675.631 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -577.960406 (-362675.628 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000113 ( 71.164 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 71.170 cal/mol-k,delta= 0.006)
- model DOS gas Entropy = 0.000113 ( 71.175 cal/mol-k,delta= 0.011)
- original gas Free Energy = -577.994225 (-362696.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.994226 (-362696.850 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -577.994223 (-362696.848 kcal/mol, delta= 0.001)
- original sol Free Energy = -577.997473 (-362698.888 kcal/mol)
- unadjusted DOS sol Free Energy = -577.997475 (-362698.889 kcal/mol)
- model DOS sol Free Energy = -577.997472 (-362698.887 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.084306 kcal/mol ( 52.903 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084306 kcal/mol ( 52.903 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 7.078 cal/mol-k)
- model vibrational DOS Entropy = 0.000011 ( 7.078 cal/mol-k)
- original gas Energy = -578.048469 (-362730.888 kcal/mol)
- original gas Enthalpy = -577.960412 (-362675.631 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.960388 (-362675.616 kcal/mol, delta= 0.015)
- model DOS gas Enthalpy = -577.960388 (-362675.616 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000113 ( 71.164 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.307 cal/mol-k,delta= 0.143)
- model DOS gas Entropy = 0.000114 ( 71.307 cal/mol-k,delta= 0.143)
- original gas Free Energy = -577.994225 (-362696.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.994268 (-362696.876 kcal/mol, delta= -0.027)
- model DOS gas Free Energy = -577.994268 (-362696.876 kcal/mol, delta= -0.027)
- original sol Free Energy = -577.997473 (-362698.888 kcal/mol)
- unadjusted DOS sol Free Energy = -577.997517 (-362698.915 kcal/mol)
- model DOS sol Free Energy = -577.997517 (-362698.915 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.084377 kcal/mol ( 52.948 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084381 kcal/mol ( 52.950 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.570 cal/mol-k)
- model vibrational DOS Entropy = 0.000012 ( 7.573 cal/mol-k)
- original gas Energy = -578.048469 (-362730.888 kcal/mol)
- original gas Enthalpy = -577.960412 (-362675.631 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.960316 (-362675.571 kcal/mol, delta= 0.060)
- model DOS gas Enthalpy = -577.960313 (-362675.569 kcal/mol, delta= 0.062)
- original gas Entropy = 0.000113 ( 71.164 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.798 cal/mol-k,delta= 0.634)
- model DOS gas Entropy = 0.000114 ( 71.801 cal/mol-k,delta= 0.637)
- original gas Free Energy = -577.994225 (-362696.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.994430 (-362696.978 kcal/mol, delta= -0.129)
- model DOS gas Free Energy = -577.994428 (-362696.977 kcal/mol, delta= -0.128)
- original sol Free Energy = -577.997473 (-362698.888 kcal/mol)
- unadjusted DOS sol Free Energy = -577.997679 (-362699.017 kcal/mol)
- model DOS sol Free Energy = -577.997677 (-362699.016 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.078
2 0.000 0.080
3 0.000 0.972
4 0.000 0.004
5 0.000 1.811
6 0.000 0.439
7 296.320 1.280
8 320.570 5.612
9 342.070 9.975
10 427.810 0.803
11 440.010 7.612
12 582.370 37.526
13 707.480 79.668
14 910.650 13.876
15 951.870 3.589
16 1042.650 18.207
17 1167.360 2.235
18 1189.660 20.691
19 1260.480 13.673
20 1385.100 0.988
21 1426.620 10.314
22 1478.430 11.799
23 1498.320 5.390
24 1504.590 5.435
25 3091.820 11.388
26 3162.730 7.531
27 3178.420 8.897
28 3183.440 1.088
29 3191.160 14.169
30 3293.180 3.870
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KKZUMAMOMRDVKA-VKHMYHEASA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21057 -8.784 -11.285 -19.919 -78.884 -0.202 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
21056 -8.784 -11.285 -19.919 -78.884 -0.202 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
20743 -68.454 -68.347 -76.437 -78.097 -55.934 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
20742 -68.454 -68.347 -76.437 -78.097 -55.934 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
20617 -59.426 -59.343 -67.508 -78.932 -47.839 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
20616 -59.426 -59.343 -67.508 -78.932 -47.839 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
20547 -419.142 -411.778 -403.997 258.451 -46.946 A + B --> AB "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
20543 -246.555 -246.094 -245.502 89.890 -57.012 AB + C --> AC + B "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
20400 -0.566 -3.152 -11.815 -79.523 7.263 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
20399 -0.566 -3.152 -11.815 -79.523 7.263 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
20363 -0.722 -3.115 -11.816 -79.043 7.741 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
20362 -0.722 -3.115 -11.816 -79.043 7.741 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
14771 -59.823 -59.746 -67.875 -78.137 -47.412 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14770 -59.823 -59.746 -67.875 -78.137 -47.412 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14763 -420.163 -412.863 -405.064 258.371 -48.093 A + B --> AB "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
14748 3.952 1.440 -7.213 -78.794 12.594 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14747 3.952 1.440 -7.213 -78.794 12.594 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14719 -248.122 -247.623 -247.007 89.799 -58.608 AB + C --> AC + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
7912 -246.705 -246.325 -245.631 90.360 -56.672 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
7567 -246.555 -246.095 -245.503 89.910 -56.993 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
7561 -249.326 -248.775 -248.330 89.331 -60.399 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
1947 -248.303 -247.805 -247.189 89.799 -58.790 AB + C --> AC + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
1944 -249.326 -248.788 -248.343 89.331 -60.412 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
1943 -246.705 -246.330 -245.636 90.410 -56.626 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
1942 -246.555 -246.106 -245.514 89.950 -56.963 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
1941 -249.674 -249.176 -248.560 89.749 -60.211 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp} + water xc{b3lyp}"
1901 -60.004 -59.927 -68.057 -78.137 -47.594 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1900 -60.004 -59.927 -68.057 -78.137 -47.594 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1899 -420.344 -413.045 -405.245 258.371 -48.274 A + B --> AB "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
1898 4.134 1.621 -7.031 -78.794 12.775 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1897 4.134 1.621 -7.031 -78.794 12.775 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1877 -60.831 -60.702 -68.664 -77.706 -47.769 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
1876 -60.831 -60.702 -68.664 -77.706 -47.769 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
1875 0.253 -2.390 -11.029 -79.272 8.299 AB --> A + B "CC(CCl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]C(C)Cl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
1874 -0.722 -3.118 -11.795 -78.943 7.862 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1873 -0.722 -3.118 -11.795 -78.943 7.862 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1872 -0.566 -3.151 -11.814 -79.543 7.244 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
1871 -8.784 -11.297 -19.949 -78.794 -0.143 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
1870 -8.784 -11.297 -19.949 -78.794 -0.143 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
1826 -63.474 -63.247 -71.605 -79.283 -52.288 AB --> A + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
1825 -59.426 -59.344 -67.509 -78.912 -47.821 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
1824 -68.414 -68.337 -76.466 -78.137 -56.003 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
1823 -68.414 -68.337 -76.466 -78.137 -56.003 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
1822 -417.315 -410.218 -402.333 258.671 -45.062 A + B --> AB "[CH2]C(C)Cl mult{2} xc{pbe} + [H+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe}"
1821 -420.431 -413.131 -405.331 258.371 -48.360 A + B --> AB "[CH2]C(C)Cl mult{2} xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp}"
956 -59.426 -59.344 -67.509 -78.912 -47.821 AB --> A + B "[CH2]C(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
955 -0.566 -3.151 -11.814 -79.543 7.244 AB --> A + B "CC(CCl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
950 -419.142 -411.779 -403.998 258.471 -46.927 A + B --> AB "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
940 -246.555 -246.106 -245.514 89.950 -56.963 AB + C --> AC + B "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
928 -420.351 -412.974 -405.345 258.162 -48.583 A + B --> AB "[CH2]C(C)Cl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x}"
887 -63.474 -63.247 -71.605 -79.283 -52.288 AB --> A + B "[CH2]C(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
886 -249.325 -248.785 -248.340 89.351 -60.389 AB + C --> AC + B "[CH2]C(C)Cl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
885 0.253 -2.390 -11.029 -79.272 8.299 AB --> A + B "CC(CCl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> [CH2]C(C)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.